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Dear Bob,
I'm trying to use Jmol-13 to read MOs from a molden. Something is going
wrong when
I ask that a MO be displayed; here are the output messsages (from the
console):
539 molecular orbitals in model 1.1
$ mo 4
$ isosurface mo 4
isosurface1 created with cutoff=NaN min=0.0 max=0.0; isosurface
count: 0
$ isosurface cutoff 0.01 mo 4
isosurface1 created with cutoff=NaN min=0.0 max=0.0; isosurface
count: 0
$ isosurface cutoff 0.01 mo 100
isosurface1 created with cutoff=NaN min=0.0 max=0.0; isosurface
count: 0
$ isosurface cutoff 0.01 mo 400
isosurface1 created with cutoff=NaN min=0.0 max=0.0; isosurface
count: 0
$
I suspect this to be due to the fact that the h-type basis functions
present in the
file are not correctly handled. As you said in a previous e-mail
http://sourceforge.net/mailarchive/message.php?msg_id=30827892
You made the molden reader ignore the g, h and i basis functions, but, at
that time, this was not tested past the g functions.
I observed the same behavior using any of the Jmol versions 13.0.16,
13.1.16
and 13.2.4.
With the hope that you could find time to address this issue, I've made
the file
("fe3_nch.d2h.b1q_dk-rohf.molden.gz") available at the address below
http://dl.free.fr/k14CG3qQn
Please, don't hesitate to contact me for any further information you may
need.
All the best,
Max
--
Latévi Max LAWSON DAKU
Universite de Genève / Quai E. Ansermet 30 / CH-1211 Genève 4

On 29. 08. 13 14:48, Susi Lehtola wrote:
> On Thu, 29 Aug 2013 14:43:01 +0200
> Latévi Max LAWSON DAKU <max.lawson@...> wrote:
>> I suspect this to be due to the fact that the h-type basis functions
>> present in the
>> file are not correctly handled. As you said in a previous e-mail
>>
>> http://sourceforge.net/mailarchive/message.php?msg_id=30827892
>>
>> You made the molden reader ignore the g, h and i basis functions,
>> but, at that time, this was not tested past the g functions.
> I'd be surprised if anything molden handled h functions or higher.
> After all, the molden format only supports s, p, sp, d, f and g.
>
> http://www.cmbi.ru.nl/molden/molden_format.html
Dear Susi,
True that h and i functions are not supported by molden. Here, having Jmol
ignore them, as is already the case for the g functions, should allow
one to
cycle through the MOs and possibly select some for CASSCF calcultions,
keeping in mind that contributions of some basis functions are ignored (and
they can anyway be read in the molden file).
Best regards,
Max
--
Latévi Max LAWSON DAKU
Universite de Genève / Quai E. Ansermet 30 / CH-1211 Genève 4